N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide

C20H18IN3O2S — CID 21383152

IUPACN-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C)nc(SCC(=O)Nc3ccc(I)cc3)n2)cc1
InChIInChI=1S/C20H18IN3O2S/c1-13-11-18(14-3-9-17(26-2)10-4-14)24-20(22-13)27-12-19(25)23-16-7-5-15(21)6-8-16/h3-11H,12H2,1-2H3,(H,23,25)
InChIKeyJRXGWGCOVIMIDB-UHFFFAOYSA-N
MW491.35 g/mol
LogP4.80
Rot. Bonds6

About N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide

N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide (PubChem CID 21383152) has the molecular formula C20H18IN3O2S and a molecular weight of 491.35 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide
PubChem CID21383152
Molecular FormulaC20H18IN3O2S
Molecular Weight491.35 g/mol
Exact Mass491.02
IUPAC NameN-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C)nc(SCC(=O)Nc3ccc(I)cc3)n2)cc1
InChIInChI=1S/C20H18IN3O2S/c1-13-11-18(14-3-9-17(26-2)10-4-14)24-20(22-13)27-12-19(25)23-16-7-5-15(21)6-8-16/h3-11H,12H2,1-2H3,(H,23,25)
InChIKeyJRXGWGCOVIMIDB-UHFFFAOYSA-N
XLogP4.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 1180873
2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 126389565
N-(3,4-dimethylphenyl)-2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 1242723
N-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide
CID 126390535
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 126389026
ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate
CID 126389744
N-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383049
N-(3,5-dimethylphenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3482567
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 1117486
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 4168509
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)acetamide
CID 37051251
2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylacetamide
CID 126389732

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide (CID 21383152) is N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cc(C)nc(SCC(=O)Nc3ccc(I)cc3)n2)cc1.
What is the InChIKey of N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide?
The InChIKey is JRXGWGCOVIMIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN3O2S/c1-13-11-18(14-3-9-17(26-2)10-4-14)24-20(22-13)27-12-19(25)23-16-7-5-15(21)6-8-16/h3-11H,12H2,1-2H3,(H,23,25).
What are the key properties of N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide?
N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide has a molecular weight of 491.35 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 21383152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).